title: Pourbaix diagrams of alkaline earth metal elements by combination of first principles calculations and thermochemical data.
abstract: Based on first principles calculations for crystals and experimental thermochemical data for aqueous solutions and molecules, Pourbaix diagrams of alkaline earth metal systems at 298.15 K are constructed. Phonon frequencies are computed for all crystals of interests by the first principles method. Then individual contributions of zero-point energies and vibrational free energies are examined. The contribution of the zero-point energy is found to be 7-8% of the total formation free energy at 298.15 K in hydroxides, which can be ascribed to the presence of high frequency OH stretching modes. The agreements between computed and experimental Pourbaix diagrams are quite satisfactory.
authors.affiliation: Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan. takehiro suzuki@n.noritake.co.jp
authors.forename: T
authors.initials: T
authors.lastname: Suzuki
authors.forename: M
authors.initials: M
authors.lastname: Mori
authors.forename: K
authors.initials: K
authors.lastname: Matsunaga
authors.forename: I
authors.initials: I
authors.lastname: Tanaka